3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine

C27H36N8O3S2 — CID 11556098

About 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine

3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine (PubChem CID 11556098) has the molecular formula C27H36N8O3S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine
• PubChem CID: 11556098
• Molecular Formula: C27H36N8O3S2
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.24
• IUPAC Name: 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C27H36N8O3S2/c1-32(2)7-4-16-40(36,37)35-10-8-33(9-11-35)19-20-17-24-25(39-20)27(34-12-14-38-15-13-34)30-26(29-24)21-5-3-6-23-22(21)18-28-31-23/h3,5-6,17-18H,4,7-16,19H2,1-2H3,(H,28,31)
• InChIKey: PMOJDZSMXDOYCU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine (CID 11556098) is 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine is CN(C)CCCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine?

The InChIKey is PMOJDZSMXDOYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3S2/c1-32(2)7-4-16-40(36,37)35-10-8-33(9-11-35)19-20-17-24-25(39-20)27(34-12-14-38-15-13-34)30-26(29-24)21-5-3-6-23-22(21)18-28-31-23/h3,5-6,17-18H,4,7-16,19H2,1-2H3,(H,28,31).

What are the key properties of 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine?

3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine has a molecular weight of 584.77 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonyl-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11556098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).